. 2019 May 8;58(10):6832–6844. doi: 10.1021/acs.inorgchem.9b00289

Table 2. Selected Bond Lengths and Hydrogen Bond Distances (in Å) in the Optimized Structures of the Mg(H₂O)₅Gluc⁺ and MgGluc(H₂O)₄(OH)⁰ Complexes^a.

		d(Mg–O)	D^b	H	A^b	d(D–H)	d(H···A)
MgGluc⁺
Mg	O1B	2.044	O1W	H(O1W)	O1A	0.995	1.687
Mg	O1W	2.069	O3W	H(O3W)	O3	0.986	1.746
Mg	O2W	2.094	O3	H(O3)	O4	0.969	2.172
Mg	O3W	2.083	O2	H(O2)	O1A	0.974	1.951
Mg	O4W	2.071	O4	H(O4)	O2	0.972	1.920
Mg	O5W	2.093	O6	H(O6)	O4	0.968	1.961
MgGlucOH⁰
Mg	O1B	2.081	O1W	H(O1W)	O1A	0.994	1.694
Mg	OH	1.967	O3W	H(O3W)	O3	0.982	1.765
Mg	O1W	2.115	O3	H(O3)	O4	0.969	2.192
Mg	O2W	2.180	O2	H(O2)	O1A	0.974	1.939
Mg	O3W	2.095	O4	H(O4)	O2	0.973	1.902
Mg	O5W	2.130	O6	H(O6)	O4	0.968	1.956
			O2W	H(O2W)	O(OH)	0.991	1.758

The calculations were performed at the M11/aug-cc-pVTZ level of theory, while solvation effects were considered by applying the CPCM.

D: donor oxygen atom. A: acceptor oxygen atom.

Table 2. Selected Bond Lengths and Hydrogen Bond Distances (in Å) in the Optimized Structures of the Mg(H2O)5Gluc+ and MgGluc(H2O)4(OH)0 Complexesa.